mp-555424/CaNb2P6O21/harm

Harmonic properties

../../_images/fig_bandos_pr8609.png

(a) Phonon dispersion with participation ratio and DOS

../../_images/fig_bandos12105.png

(b) Phonon dispersion and DOS

../../_images/fig_thermo8609.png

(c) Thermodynamic properties

Force constants

../../_images/fig_fc28370.png

(a) Force constants w.r.t atomic distance

Summary

../../_images/fig_times15102.png

(a) Computation time